(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one

C29H50O4Si2 — CID 54061951

IUPAC(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one
SMILESCOCCOCOC[C@]12CC(=O)C([Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C([Si](C)(C)C)=CC[C@@H]12
InChIInChI=1S/C29H50O4Si2/c1-28-14-13-24-22(23(28)11-12-27(28)35(6,7)8)10-9-21-17-26(34(3,4)5)25(30)18-29(21,24)19-33-20-32-16-15-31-2/h12,17,22-24,26H,9-11,13-16,18-20H2,1-8H3/t22-,23-,24-,26?,28-,29+/m0/s1
InChIKeyMAILMBAVTPDTRB-YJDFQNIWSA-N
MW518.89 g/mol
LogP6.87
Rot. Bonds9

About (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one

(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one (PubChem CID 54061951) has the molecular formula C29H50O4Si2 and a molecular weight of 518.89 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one
PubChem CID54061951
Molecular FormulaC29H50O4Si2
Molecular Weight518.89 g/mol
Exact Mass518.32
IUPAC Name(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one
SMILESCOCCOCOC[C@]12CC(=O)C([Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C([Si](C)(C)C)=CC[C@@H]12
InChIInChI=1S/C29H50O4Si2/c1-28-14-13-24-22(23(28)11-12-27(28)35(6,7)8)10-9-21-17-26(34(3,4)5)25(30)18-29(21,24)19-33-20-32-16-15-31-2/h12,17,22-24,26H,9-11,13-16,18-20H2,1-8H3/t22-,23-,24-,26?,28-,29+/m0/s1
InChIKeyMAILMBAVTPDTRB-YJDFQNIWSA-N
XLogP6.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.89
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one?
The IUPAC name of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one (CID 54061951) is (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one is COCCOCOC[C@]12CC(=O)C([Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C([Si](C)(C)C)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one?
The InChIKey is MAILMBAVTPDTRB-YJDFQNIWSA-N. The full InChI is InChI=1S/C29H50O4Si2/c1-28-14-13-24-22(23(28)11-12-27(28)35(6,7)8)10-9-21-17-26(34(3,4)5)25(30)18-29(21,24)19-33-20-32-16-15-31-2/h12,17,22-24,26H,9-11,13-16,18-20H2,1-8H3/t22-,23-,24-,26?,28-,29+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one?
(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one has a molecular weight of 518.89 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 54061951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).